BioLiP

PDB

BioLiP

PDB CCD ID:

S02

Number of entries in BioLiP:

Chemical formula:

C18 H31 O7 P

InChI:

InChI=1S/C18H31O7P/c19-11-12-23-17-7-3-15(4-8-17)1-2-16-5-9-18(10-6-16)24-13-14-25-26(20,21)22/h1-2,17-19H,3-14H2,(H2,20,21,22)/b15-1-,16-2-/t17-,18-/m1/s1

InChIKey:

OZTBGMTXOWWCDF-SEQCRYNPSA-N

SMILES:

Software	SMILES
CACTVS 3.341	OCCO[CH]1CC[C](CC1)=[CH][CH]=[C]2CC[CH](CC2)OCCO[P](O)(O)=O
ACDLabs 10.04	O=P(O)(O)OCCOC2CC/C(=C/C=C1\CCC(OCCO)CC1)CC2
CACTVS 3.341	OCCO[CH]1CC[C@@](CC1)=[CH][CH]=[C@@]2CC[CH](CC2)OCCO[P](O)(O)=O
OpenEye OEToolkits 1.5.0	C1CC(=CC=C2CCC(CC2)OCCOP(=O)(O)O)CCC1OCCO

Name:

PHOSPHORIC ACID MONO-[2-(4-{2-[4-(2-HYDROXY-ETHOXY)-CYCLOHEXYLIDENE]-ETHYLIDENE}-CYCLOHEXYLOXY) -ETHYL] ESTER;
STILBENEDIETHER NUCLEOTIDE LINKER

Reference:

Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).

Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).